(2S)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2S)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide

C54H43Cl4F3N10O13 — CID 158492524

IUPAC(2S)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2S)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide
SMILESC[C@@H](C(N)=O)n1ccc2c(N)c(Cl)ccc2c1=O.C[C@@H](C(N)=O)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3)c(Cl)ccc2c1=O.C[C@@H](C(N)=O)n1ccc2c([N+](=O)[O-])c(Cl)ccc2c1=O.O=c1occc2c([N+](=O)[O-])c(Cl)ccc12
InChIInChI=1S/C21H17ClF3N3O3.C12H10ClN3O4.C12H12ClN3O2.C9H4ClNO4/c1-11(19(26)30)28-9-8-14-15(20(28)31)6-7-16(22)18(14)27-17(29)10-12-2-4-13(5-3-12)21(23,24)25;1-6(11(14)17)15-5-4-7-8(12(15)18)2-3-9(13)10(7)16(19)20;1-6(11(15)17)16-5-4-7-8(12(16)18)2-3-9(13)10(7)14;10-7-2-1-6-5(8(7)11(13)14)3-4-15-9(6)12/h2-9,11H,10H2,1H3,(H2,26,30)(H,27,29);2-6H,1H3,(H2,14,17);2-6H,14H2,1H3,(H2,15,17);1-4H/t11-;2*6-;/m000./s1
InChIKeyHIWHJGCUKXPTBT-AGNBYYEHSA-N
MW1238.80 g/mol
LogP9.15
Rot. Bonds11

About (2S)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2S)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide

(2S)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2S)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide (PubChem CID 158492524) has the molecular formula C54H43Cl4F3N10O13 and a molecular weight of 1238.80 g/mol. Its IUPAC name is (2S)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2S)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2S)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide
PubChem CID158492524
Molecular FormulaC54H43Cl4F3N10O13
Molecular Weight1238.80 g/mol
Exact Mass1236.17
IUPAC Name(2S)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2S)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide
SMILESC[C@@H](C(N)=O)n1ccc2c(N)c(Cl)ccc2c1=O.C[C@@H](C(N)=O)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3)c(Cl)ccc2c1=O.C[C@@H](C(N)=O)n1ccc2c([N+](=O)[O-])c(Cl)ccc2c1=O.O=c1occc2c([N+](=O)[O-])c(Cl)ccc12
InChIInChI=1S/C21H17ClF3N3O3.C12H10ClN3O4.C12H12ClN3O2.C9H4ClNO4/c1-11(19(26)30)28-9-8-14-15(20(28)31)6-7-16(22)18(14)27-17(29)10-12-2-4-13(5-3-12)21(23,24)25;1-6(11(14)17)15-5-4-7-8(12(15)18)2-3-9(13)10(7)16(19)20;1-6(11(15)17)16-5-4-7-8(12(16)18)2-3-9(13)10(7)14;10-7-2-1-6-5(8(7)11(13)14)3-4-15-9(6)12/h2-9,11H,10H2,1H3,(H2,26,30)(H,27,29);2-6H,1H3,(H2,14,17);2-6H,14H2,1H3,(H2,15,17);1-4H/t11-;2*6-;/m000./s1
InChIKeyHIWHJGCUKXPTBT-AGNBYYEHSA-N
XLogP9.15
TPSA366.88 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.80
LogP ≤ 59.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2S)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide with MolForge

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Related Compounds

5-amino-2-[(2S)-1-aminopropan-2-yl]isoquinolin-1-one;(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide;5-nitroisochromen-1-one;(2S)-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide
CID 157244853
5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-methyl-3-phenylpropanamide;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2,2,2-trifluoroacetamide;N-(6-chloro-1-oxoisochromen-5-yl)-2,2,2-trifluoroacetamide;formic acid;propylbenzene
CID 157397513
tert-butyl 4-[(5-amino-1-oxoisoquinolin-2-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(5-nitro-1-oxoisoquinolin-2-yl)methyl]piperidine-1-carboxylate;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[1-oxo-2-(piperidin-4-ylmethyl)isoquinolin-5-yl]acetamide;5-nitroisochromen-1-one;hydrochloride
CID 157591606
2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)ethyl acetate;2-[6-chloro-5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;6-chloro-2-(2-hydroxyethyl)-5-nitroisoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;6-chloro-5-nitroisochromen-1-one;2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate
CID 157960396
5-amino-6-chloro-2-(2-hydroxyethyl)isoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-phenylpropanamide;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2,2,2-trifluoroacetamide;N-(6-chloro-1-oxoisochromen-5-yl)-2,2,2-trifluoroacetamide;2-methyl-3-phenylpropanoic acid;molecular hydrogen
CID 158283099
2-[5-[[2-[4-Chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;2-(2-hydroxyethyl)isoquinolin-1-one;isochromen-1-one;molecular oxygen;bis(2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate)
CID 158444307
(2R)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2R)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2R)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide
CID 158492525
tert-butyl N-[2-(5-amino-1-oxoisoquinolin-2-yl)ethyl]-N-methylcarbamate;tert-butyl N-[2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl]-N-methylcarbamate;tert-butyl N-ethyl-N-[2-(5-nitro-1-oxoisoquinolin-2-yl)ethyl]carbamate;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-[2-(methylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide;5-nitroisochromen-1-one
CID 158496783
5-amino-2-(2-methoxyethyl)isoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]acetamide;2-(2-methoxyethyl)-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one
CID 158744632
5-amino-2-cyclobutylisoquinolin-1-one;2-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-cyclobutyl-1-oxoisoquinolin-5-yl)acetamide;2-cyclobutyl-5-nitroisoquinolin-1-one;5-nitroisochromen-1-one
CID 158856125
2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)ethyl acetate;2-[6-chloro-5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;6-chloro-2-(2-hydroxyethyl)-5-nitroisoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;4-chloro-2-methylbenzoic acid;4-chloro-2-methyl-3-nitrobenzoic acid;6-chloro-5-nitroisochromen-1-one;2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate;ethane;methyl 4-chloro-2-methyl-3-nitrobenzoate
CID 159038579
(2S)-2-(5-amino-1-oxoisoquinolin-2-yl)-3-hydroxypropanamide;(2S)-2-[5-[[2-[4-chloro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]-3-hydroxypropanamide;(2S)-3-hydroxy-2-(5-nitro-1-oxoisoquinolin-2-yl)propanamide;5-nitroisochromen-1-one
CID 159087816

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2S)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide?
The IUPAC name of (2S)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2S)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide (CID 158492524) is (2S)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2S)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide.
What is the SMILES notation for (2S)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2S)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide?
The canonical SMILES for (2S)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2S)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide is C[C@@H](C(N)=O)n1ccc2c(N)c(Cl)ccc2c1=O.C[C@@H](C(N)=O)n1ccc2c(NC(=O)Cc3ccc(C(F)(F)F)cc3)c(Cl)ccc2c1=O.C[C@@H](C(N)=O)n1ccc2c([N+](=O)[O-])c(Cl)ccc2c1=O.O=c1occc2c([N+](=O)[O-])c(Cl)ccc12.
What is the InChIKey of (2S)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2S)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide?
The InChIKey is HIWHJGCUKXPTBT-AGNBYYEHSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3.C12H10ClN3O4.C12H12ClN3O2.C9H4ClNO4/c1-11(19(26)30)28-9-8-14-15(20(28)31)6-7-16(22)18(14)27-17(29)10-12-2-4-13(5-3-12)21(23,24)25;1-6(11(14)17)15-5-4-7-8(12(15)18)2-3-9(13)10(7)16(19)20;1-6(11(15)17)16-5-4-7-8(12(16)18)2-3-9(13)10(7)14;10-7-2-1-6-5(8(7)11(13)14)3-4-15-9(6)12/h2-9,11H,10H2,1H3,(H2,26,30)(H,27,29);2-6H,1H3,(H2,14,17);2-6H,14H2,1H3,(H2,15,17);1-4H/t11-;2*6-;/m000./s1.
What are the key properties of (2S)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2S)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide?
(2S)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2S)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide has a molecular weight of 1238.80 g/mol, XLogP of 9.15, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)propanamide;6-chloro-5-nitroisochromen-1-one;(2S)-2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)propanamide;(2S)-2-[6-chloro-1-oxo-5-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]isoquinolin-2-yl]propanamide is sourced from PubChem (CID 158492524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).